CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49016 (14156)

Formula C₄H₇O₂S

MW 119.16

InChIKey CAOMCZAIALVUPA-FXNCAXRUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.8241

PSA 62.6

MR 30.7048

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.61761

PM7_Total_Energy_ev -1355.17988

PM7_Electronic_Energy_ev -5259.0234

PM7_Dipole_Debye 9.35369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.42

PM7_LUMO_Energy_ev 3.549

PM7_COSMO_Area_square_ang 146.62

PM7_COSMO_Volue_cubic_ang 143.57

PM7_Electron_Affinity_ev -3.549

PM7_Ionization_Energy_ev 4.42

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -0.4355

PM7_Electronigativity_ev 0.4355

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 0.023799755301794453

OPENEYE_Name 3-methylsulfanylpropanoate

SMILES C(=O)(CCSC)[O-]

Canonical_SMILES CSCCC(=O)O

InChI 1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2S/q-1

InChI_3D 1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(5,6)/F:m/E:m/rA:14nCCCCO-OSHHHHHHH/rB:;s1;s3;s1;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI49016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.sdf

Formula	C₄H₇O₂S
MW	119.16
InChIKey	CAOMCZAIALVUPA-FXNCAXRUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.8241
PSA	62.6
MR	30.7048
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.61761
PM7_Total_Energy_ev	-1355.17988
PM7_Electronic_Energy_ev	-5259.0234
PM7_Dipole_Debye	9.35369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.42
PM7_LUMO_Energy_ev	3.549
PM7_COSMO_Area_square_ang	146.62
PM7_COSMO_Volue_cubic_ang	143.57
PM7_Electron_Affinity_ev	-3.549
PM7_Ionization_Energy_ev	4.42
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-0.4355
PM7_Electronigativity_ev	0.4355
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	0.023799755301794453
OPENEYE_Name	3-methylsulfanylpropanoate
SMILES	C(=O)(CCSC)[O-]
Canonical_SMILES	CSCCC(=O)O
InChI	1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2S/q-1
InChI_3D	1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(5,6)/F:m/E:m/rA:14nCCCCO-OSHHHHHHH/rB:;s1;s3;s1;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI49016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49016.sdf